2-formylbutanedinitrile

C5H4N2O — CID 18323753

IUPAC2-formylbutanedinitrile
SMILESN#CCC(C#N)C=O
InChIInChI=1S/C5H4N2O/c6-2-1-5(3-7)4-8/h4-5H,1H2
InChIKeyMPBITFKSUGIJHH-UHFFFAOYSA-N
MW108.10 g/mol
LogP0.24
Rot. Bonds2

About 2-formylbutanedinitrile

2-formylbutanedinitrile (PubChem CID 18323753) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 2-formylbutanedinitrile.

Molecular Properties

Compound Name2-formylbutanedinitrile
PubChem CID18323753
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name2-formylbutanedinitrile
SMILESN#CCC(C#N)C=O
InChIInChI=1S/C5H4N2O/c6-2-1-5(3-7)4-8/h4-5H,1H2
InChIKeyMPBITFKSUGIJHH-UHFFFAOYSA-N
XLogP0.24
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-Oxobutanenitrile
CID 77049
3-Methyl-4-oxobutanenitrile
CID 11366954
Butanenitrile, 3-methyl-4-oxo-, (3R)-
CID 11343991
2-Formylpropanedinitrile
CID 53988715
3-Oxo-propylmalononitrile
CID 124114955
Butanenitrile, 3-methyl-4-oxo-, (3S)-
CID 11815822
2-Methylsuccinaldehydonitril
CID 12794201
2-(2-Oxoethyl)propanedinitrile
CID 19897902
2-Formylbutanenitrile
CID 22281319
2-Formyl-3-methylbutanenitrile
CID 49766037
2-Formyl-4-methylpentanedinitrile
CID 53643940
2-Formyl-4-oxobutanenitrile
CID 53881088

Frequently Asked Questions

What is the IUPAC name of 2-formylbutanedinitrile?
The IUPAC name of 2-formylbutanedinitrile (CID 18323753) is 2-formylbutanedinitrile.
What is the SMILES notation for 2-formylbutanedinitrile?
The canonical SMILES for 2-formylbutanedinitrile is N#CCC(C#N)C=O.
What is the InChIKey of 2-formylbutanedinitrile?
The InChIKey is MPBITFKSUGIJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c6-2-1-5(3-7)4-8/h4-5H,1H2.
What are the key properties of 2-formylbutanedinitrile?
2-formylbutanedinitrile has a molecular weight of 108.10 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbutanedinitrile is sourced from PubChem (CID 18323753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).